2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine

C10H14ClN5 — CID 83036957

IUPAC2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine
SMILESCC(/N=C(\N)N=C(N)N)c1cccc(Cl)c1
InChIInChI=1S/C10H14ClN5/c1-6(15-10(14)16-9(12)13)7-3-2-4-8(11)5-7/h2-6H,1H3,(H6,12,13,14,15,16)
InChIKeyBHLGRQZPVQWLAO-UHFFFAOYSA-N
MW239.71 g/mol
LogP0.99
Rot. Bonds2

About 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine

2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine (PubChem CID 83036957) has the molecular formula C10H14ClN5 and a molecular weight of 239.71 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine
PubChem CID83036957
Molecular FormulaC10H14ClN5
Molecular Weight239.71 g/mol
Exact Mass239.09
IUPAC Name2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine
SMILESCC(/N=C(\N)N=C(N)N)c1cccc(Cl)c1
InChIInChI=1S/C10H14ClN5/c1-6(15-10(14)16-9(12)13)7-3-2-4-8(11)5-7/h2-6H,1H3,(H6,12,13,14,15,16)
InChIKeyBHLGRQZPVQWLAO-UHFFFAOYSA-N
XLogP0.99
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine
CID 62363103
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
3-(3-chlorophenyl)butan-2-ol
CID 66437186
(2R)-2-amino-1-(3-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 89490748
2-amino-1-(3-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 123406451
1-(3-chlorophenyl)ethyl carbamate
CID 121415275
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
(3-chlorophenyl)methanediol
CID 20679602
2-(carbamoylamino)-N-[1-(3-chlorophenyl)ethyl]propanamide
CID 47097502

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine (CID 83036957) is 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine is CC(/N=C(\N)N=C(N)N)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine?
The InChIKey is BHLGRQZPVQWLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5/c1-6(15-10(14)16-9(12)13)7-3-2-4-8(11)5-7/h2-6H,1H3,(H6,12,13,14,15,16).
What are the key properties of 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine?
2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine has a molecular weight of 239.71 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 83036957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).